2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal

C10H16O2 — CID 10080768

IUPAC2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal
SMILESC=C(C=O)C1CCC(C)(O)CC1
InChIInChI=1S/C10H16O2/c1-8(7-11)9-3-5-10(2,12)6-4-9/h7,9,12H,1,3-6H2,2H3
InChIKeyWTGQUBZUNFMKMA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds2

About 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal

2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal (PubChem CID 10080768) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal
PubChem CID10080768
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal
SMILESC=C(C=O)C1CCC(C)(O)CC1
InChIInChI=1S/C10H16O2/c1-8(7-11)9-3-5-10(2,12)6-4-9/h7,9,12H,1,3-6H2,2H3
InChIKeyWTGQUBZUNFMKMA-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone
CID 443522
(1R,4S)-1-hydroxylimonen-2-one
CID 24883459
1-Hydroxymenth-8-en-2-one
CID 262800
(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
CID 162936026
(4S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
CID 162936027
(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 10888312
3,7-Dimethyl-2-methylene-7-hydroxyoctanal
CID 86632275
3-Hydroxy-3,7-dimethyloct-7-enal
CID 13277156
9-Hydroxy-6-methyl-2-methylidenenonanal
CID 53738212
1-[4-(Hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one
CID 140538140
2-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 174854820
4-(2-Hydroxy-6-methylhept-5-en-2-yl)cyclohexene-1-carbaldehyde
CID 14262634

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal?
The IUPAC name of 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal (CID 10080768) is 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal.
What is the SMILES notation for 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal?
The canonical SMILES for 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal is C=C(C=O)C1CCC(C)(O)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal?
The InChIKey is WTGQUBZUNFMKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(7-11)9-3-5-10(2,12)6-4-9/h7,9,12H,1,3-6H2,2H3.
What are the key properties of 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal?
2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal has a molecular weight of 168.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylcyclohexyl)prop-2-enal is sourced from PubChem (CID 10080768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).